methyl 4-[2-[ethyl-[4-(7-oxo-1,4-diazepan-1-yl)butyl]amino]propyl]benzoate

C22H35N3O3 — CID 69225052

IUPACmethyl 4-[2-[ethyl-[4-(7-oxo-1,4-diazepan-1-yl)butyl]amino]propyl]benzoate
SMILESCCN(CCCCN1CCNCCC1=O)C(C)Cc1ccc(C(=O)OC)cc1
InChIInChI=1S/C22H35N3O3/c1-4-24(14-5-6-15-25-16-13-23-12-11-21(25)26)18(2)17-19-7-9-20(10-8-19)22(27)28-3/h7-10,18,23H,4-6,11-17H2,1-3H3
InChIKeyYRFJBAIZTHAMHT-UHFFFAOYSA-N
MW389.54 g/mol
LogP2.33
Rot. Bonds10

About methyl 4-[2-[ethyl-[4-(7-oxo-1,4-diazepan-1-yl)butyl]amino]propyl]benzoate

methyl 4-[2-[ethyl-[4-(7-oxo-1,4-diazepan-1-yl)butyl]amino]propyl]benzoate (PubChem CID 69225052) has the molecular formula C22H35N3O3 and a molecular weight of 389.54 g/mol. Its IUPAC name is methyl 4-[2-[ethyl-[4-(7-oxo-1,4-diazepan-1-yl)butyl]amino]propyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[ethyl-[4-(7-oxo-1,4-diazepan-1-yl)butyl]amino]propyl]benzoate
PubChem CID69225052
Molecular FormulaC22H35N3O3
Molecular Weight389.54 g/mol
Exact Mass389.27
IUPAC Namemethyl 4-[2-[ethyl-[4-(7-oxo-1,4-diazepan-1-yl)butyl]amino]propyl]benzoate
SMILESCCN(CCCCN1CCNCCC1=O)C(C)Cc1ccc(C(=O)OC)cc1
InChIInChI=1S/C22H35N3O3/c1-4-24(14-5-6-15-25-16-13-23-12-11-21(25)26)18(2)17-19-7-9-20(10-8-19)22(27)28-3/h7-10,18,23H,4-6,11-17H2,1-3H3
InChIKeyYRFJBAIZTHAMHT-UHFFFAOYSA-N
XLogP2.33
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.54
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 4-[2-[ethyl-[4-(7-oxo-1,4-diazepan-1-yl)butyl]amino]propyl]benzoate with MolForge

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Related Compounds

4-[4-[1-(4-propan-2-ylsulfonylphenyl)propan-2-yl-propylamino]butyl]-1,4-diazepan-5-one
CID 69224336
1-[2-[1-(4-chlorophenyl)propan-2-yl-ethylamino]ethyl]piperidin-2-one
CID 69221614
methyl 4-[(4-ethyl-2,3-dioxopiperazin-1-yl)methyl]benzoate
CID 28942654
methyl 4-(2-methyl-3-oxopropyl)benzoate
CID 71336358
7-[ethyl-[1-(4-methoxyphenyl)propan-2-yl]amino]heptanoic acid;hydrochloride
CID 70613084
ethyl 4-[ethyl-[1-(4-methoxyphenyl)propan-2-yl]amino]butanoate
CID 19872410
methyl 4-[(2R)-2-aminopropyl]benzoate
CID 22823241
methyl 4-(2-methoxypropyl)benzoate
CID 57294671
N-methyl-4-[4-[1-(4-methylsulfonylphenyl)propan-2-yl-propylamino]butyl]-3-oxo-1,4-diazepane-1-carboxamide
CID 69225445
4-[ethyl-[1-(4-methoxyphenyl)propan-2-yl]amino]-1-piperidin-1-ylbutane-1-thione
CID 19872421
4-ethyl-N-(3-oxo-3-piperazin-1-ylpropyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzenesulfonamide
CID 46319212
methyl 4-[(5-oxo-1,4-diazepan-1-yl)methyl]benzoate
CID 60711017

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[ethyl-[4-(7-oxo-1,4-diazepan-1-yl)butyl]amino]propyl]benzoate?
The IUPAC name of methyl 4-[2-[ethyl-[4-(7-oxo-1,4-diazepan-1-yl)butyl]amino]propyl]benzoate (CID 69225052) is methyl 4-[2-[ethyl-[4-(7-oxo-1,4-diazepan-1-yl)butyl]amino]propyl]benzoate.
What is the SMILES notation for methyl 4-[2-[ethyl-[4-(7-oxo-1,4-diazepan-1-yl)butyl]amino]propyl]benzoate?
The canonical SMILES for methyl 4-[2-[ethyl-[4-(7-oxo-1,4-diazepan-1-yl)butyl]amino]propyl]benzoate is CCN(CCCCN1CCNCCC1=O)C(C)Cc1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[2-[ethyl-[4-(7-oxo-1,4-diazepan-1-yl)butyl]amino]propyl]benzoate?
The InChIKey is YRFJBAIZTHAMHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N3O3/c1-4-24(14-5-6-15-25-16-13-23-12-11-21(25)26)18(2)17-19-7-9-20(10-8-19)22(27)28-3/h7-10,18,23H,4-6,11-17H2,1-3H3.
What are the key properties of methyl 4-[2-[ethyl-[4-(7-oxo-1,4-diazepan-1-yl)butyl]amino]propyl]benzoate?
methyl 4-[2-[ethyl-[4-(7-oxo-1,4-diazepan-1-yl)butyl]amino]propyl]benzoate has a molecular weight of 389.54 g/mol, XLogP of 2.33, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[ethyl-[4-(7-oxo-1,4-diazepan-1-yl)butyl]amino]propyl]benzoate is sourced from PubChem (CID 69225052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).